Materials Data on AgMoAsO6 by Materials Project

Abstract

MoAgAsO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–3.22 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two equivalent Ag1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Ag1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two equivalent Ag1+, and one As5+ atom.